4,5-dichloro-2-(dibenzylcarbamoyl)benzoic acid

C22H17Cl2NO3 — CID 2913725

IUPAC4,5-dichloro-2-(dibenzylcarbamoyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)cc1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H17Cl2NO3/c23-19-11-17(18(22(27)28)12-20(19)24)21(26)25(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,27,28)
InChIKeyNFOMNAQZDDBGQA-UHFFFAOYSA-N
MW414.29 g/mol
LogP5.53
Rot. Bonds6

About 4,5-dichloro-2-(dibenzylcarbamoyl)benzoic acid

4,5-dichloro-2-(dibenzylcarbamoyl)benzoic acid (PubChem CID 2913725) has the molecular formula C22H17Cl2NO3 and a molecular weight of 414.29 g/mol. Its IUPAC name is 4,5-dichloro-2-(dibenzylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-(dibenzylcarbamoyl)benzoic acid
PubChem CID2913725
Molecular FormulaC22H17Cl2NO3
Molecular Weight414.29 g/mol
Exact Mass413.06
IUPAC Name4,5-dichloro-2-(dibenzylcarbamoyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)cc1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H17Cl2NO3/c23-19-11-17(18(22(27)28)12-20(19)24)21(26)25(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,27,28)
InChIKeyNFOMNAQZDDBGQA-UHFFFAOYSA-N
XLogP5.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.29
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(dibenzylcarbamoyl)benzoic acid?
The IUPAC name of 4,5-dichloro-2-(dibenzylcarbamoyl)benzoic acid (CID 2913725) is 4,5-dichloro-2-(dibenzylcarbamoyl)benzoic acid.
What is the SMILES notation for 4,5-dichloro-2-(dibenzylcarbamoyl)benzoic acid?
The canonical SMILES for 4,5-dichloro-2-(dibenzylcarbamoyl)benzoic acid is O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4,5-dichloro-2-(dibenzylcarbamoyl)benzoic acid?
The InChIKey is NFOMNAQZDDBGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO3/c23-19-11-17(18(22(27)28)12-20(19)24)21(26)25(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,27,28).
What are the key properties of 4,5-dichloro-2-(dibenzylcarbamoyl)benzoic acid?
4,5-dichloro-2-(dibenzylcarbamoyl)benzoic acid has a molecular weight of 414.29 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(dibenzylcarbamoyl)benzoic acid is sourced from PubChem (CID 2913725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).